| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L050761
BDB050761
|
BDBM50276797
CN1CC[C@@H](N2C(=O)S/C(=C\c3ccc4c(cnn4Cc4ccc(Cl)cc4C(F)(F)F)c3)C2=O)[C@H](F)C1
|
C25H21ClF4N4O2S 552.981000 |
BQNYTHNYGPJDQV-FHNILQQJSA-N | P37231, Q07869 | Peroxisome proliferator-activated receptor alpha, Peroxisome proliferator-activated receptor gamma |
BindingDB, PubChem
BindingDB:BDBM50276797; PubChem:CID54597874
|
Local ready
Direct docking supported
|
|
E3L050762
BDB050762
|
BDBM50276924
COc1cccc2c(Nc3cccc(-c4nc5c(C(N)=O)cccc5[nH]4)c3)c3ccccc3nc12
|
C28H21N5O2 459.509000 |
HTYDWJGHSGDUOP-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50276924; PubChem:CID145958732
|
Local ready
Direct docking supported
|
|
E3L050763
BDB050763
|
BDBM50276925
COc1ccc2nc3ccccc3c(Nc3cccc(-c4nc5c(C(N)=O)cccc5[nH]4)c3)c2c1
|
C28H21N5O2 459.509000 |
PXLJCKAFLFROHB-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50276925; PubChem:CID145949791
|
Local ready
Direct docking supported
|
|
E3L050764
BDB050764
|
BDBM50276926
CCCCc1ccc2nc3ccccc3c(Nc3ccc(-c4nc5c(C(N)=O)cccc5[nH]4)cc3)c2c1
|
C31H27N5O 485.591000 |
WKGCZLRXBUTNMO-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50276926; PubChem:CID145956833
|
Local ready
Direct docking supported
|
|
E3L050765
BDB050765
|
BDBM50276927
Cc1cccc2c(Nc3cccc(-c4nc5c(C(N)=O)cccc5[nH]4)c3)c3ccccc3nc12
|
C28H21N5O 443.510000 |
PNMWZMQRULSUIP-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50276927; PubChem:CID145951521
|
Local ready
Direct docking supported
|
|
E3L050766
BDB050766
|
2-(2-aminophenyl)-1H-benzimidazole-4-carboxamide
NC(=O)c1cccc2[nH]c(-c3ccccc3N)nc12
|
C14H12N4O 252.277000 |
ZLMDEBULXZSWIV-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50276928; PubChem:CID141746550
|
Local ready
Direct docking supported
|
|
E3L050767
BDB050767
|
2-(3-aminophenyl)-1H-benzimidazole-4-carboxamide
NC(=O)c1cccc2[nH]c(-c3cccc(N)c3)nc12
|
C14H12N4O 252.277000 |
IRZIWNAJKVRTGA-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50276929; PubChem:CID68702840
|
Local ready
Direct docking supported
|
|
E3L050768
BDB050768
|
BDBM50276930
NC(=O)c1cccc2[nH]c(-c3ccccc3Nc3c4ccccc4nc4ccccc34)nc12
|
C27H19N5O 429.483000 |
UGKMOLGJXMSYAK-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50276930; PubChem:CID145951303
|
Local ready
Direct docking supported
|
|
E3L050769
BDB050769
|
BDBM50276931
Cc1ccc2nc3ccccc3c(Nc3cccc(-c4nc5c(C(N)=O)cccc5[nH]4)c3)c2c1
|
C28H21N5O 443.510000 |
JCQHNDHIUDJMEZ-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50276931; PubChem:CID145952767
|
Local ready
Direct docking supported
|
|
E3L050770
BDB050770
|
BDBM50276932
CCCCc1ccc2nc3ccccc3c(Nc3cccc(-c4nc5c(C(N)=O)cccc5[nH]4)c3)c2c1
|
C31H27N5O 485.591000 |
HAJXRYCIFVVCMD-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50276932; PubChem:CID145953164
|
Local ready
Direct docking supported
|
|
E3L050771
BDB050771
|
BDBM50276933
NC(=O)c1cccc2[nH]c(-c3cccc(Nc4c5ccccc5nc5ccccc45)c3)nc12
|
C27H19N5O 429.483000 |
IIACKSSYNZNERN-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50276933; PubChem:CID145950905
|
Local ready
Direct docking supported
|
|
E3L050772
BDB050772
|
BDBM50276934
Cc1cccc2c(Nc3ccc(-c4nc5c(C(N)=O)cccc5[nH]4)cc3)c3ccccc3nc12
|
C28H21N5O 443.510000 |
IWRSEDFUBNYNQS-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50276934; PubChem:CID145962087
|
Local ready
Direct docking supported
|
|
E3L050773
BDB050773
|
BDBM50276935
COc1ccc2nc3ccccc3c(Nc3ccc(-c4nc5c(C(N)=O)cccc5[nH]4)cc3)c2c1
|
C28H21N5O2 459.509000 |
YHFXVRCFFDKTJE-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50276935; PubChem:CID145950751
|
Local ready
Direct docking supported
|
|
E3L050774
BDB050774
|
BDBM50276937
NC(=O)c1cccc2[nH]c(-c3ccc(Nc4c5ccccc5nc5ccccc45)cc3)nc12
|
C27H19N5O 429.483000 |
ZZIKFTBPIYGUSK-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50276937; PubChem:CID145955710
|
Local ready
Direct docking supported
|
|
E3L050775
BDB050775
|
BDBM50276938
COc1ccc2nc3ccccc3c(Nc3ccccc3-c3nc4c(C(N)=O)cccc4[nH]3)c2c1
|
C28H21N5O2 459.509000 |
YAYXXAXQEUALMP-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50276938; PubChem:CID145953381
|
Local ready
Direct docking supported
|
|
E3L050776
BDB050776
|
BDBM50276948
Cc1ccc2nc3ccccc3c(Nc3ccc(-c4nc5c(C(N)=O)cccc5[nH]4)cc3)c2c1
|
C28H21N5O 443.510000 |
OVOOGEWYBGFIML-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50276948; PubChem:CID145951913
|
Local ready
Direct docking supported
|
|
E3L050777
BDB050777
|
BDBM50276949
COc1cccc2c(Nc3ccc(-c4nc5c(C(N)=O)cccc5[nH]4)cc3)c3ccccc3nc12
|
C28H21N5O2 459.509000 |
NTAZCBOERHQPJJ-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50276949; PubChem:CID145958069
|
Local ready
Direct docking supported
|
|
E3L050778
BDB050778
|
BDBM50277469
CC(=O)c1ccccc1N[C@@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O
|
C29H28N2O5 484.552000 |
JTBVPIHWMWILJU-MHZLTWQESA-N | P37231, Q07869 | Peroxisome proliferator-activated receptor gamma, Peroxisome proliferator-activated receptor alpha |
BindingDB, PubChem
BindingDB:BDBM50277469; PubChem:CID44591474
|
Local ready
Direct docking supported
|
|
E3L050779
BDB050779
|
Alisertib
COc1cc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2OC)=NC3)ccc1C(=O)O
|
C27H20ClFN4O4 518.932000 |
ZLHFILGSQDJULK-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50277545; PubChem:CID24771867
|
Local ready
Direct docking supported
|
|
E3L050780
BDB050780
|
Cyc-116
Cc1nc(N)sc1-c1ccnc(Nc2ccc(N3CCOCC3)cc2)n1
|
C18H20N6OS 368.466000 |
GPSZYOIFQZPWEJ-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50277583; PubChem:CID6420138
|
Local ready
Direct docking supported
|